ID: ALA2407127

Max Phase: Preclinical

Molecular Formula: C17H18N2O2

Molecular Weight: 282.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCOc1ccc(C(=O)Nc2cccc(CC)n2)cc1

Standard InChI:  InChI=1S/C17H18N2O2/c1-3-12-21-15-10-8-13(9-11-15)17(20)19-16-7-5-6-14(4-2)18-16/h3,5-11H,1,4,12H2,2H3,(H,18,19,20)

Standard InChI Key:  XLHZZJXTKZUYOK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 282.34

Molecular Weight (Monoisotopic): 282.1368

AlogP: 3.46

#Rotatable Bonds: 6

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.26

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.83

Np Likeness Score: -1.44

References

1. Yi B, Long S, González-Cestari TF, Henderson BJ, Pavlovicz RE, Werbovetz K, Li C, McKay DB..  (2013)  Discovery of benzamide analogs as negative allosteric modulators of human neuronal nicotinic receptors: pharmacophore modeling and structure-activity relationship studies.,  21  (15): [PMID:23757208] [10.1016/j.bmc.2013.03.082]

Source

Source(1):

• Scientific Literature